4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H23ClFN5O2S2 — CID 129251791

IUPAC4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](N)CNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H23ClFN5O2S2/c1-11(19)10-20-4-2-3-5-21-14-9-13(18)15(8-12(14)17)27(24,25)23-16-22-6-7-26-16/h6-9,11,20-21H,2-5,10,19H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyJTSBMSCLSFVQBJ-NSHDSACASA-N
MW435.98 g/mol
LogP2.87
Rot. Bonds11

About 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129251791) has the molecular formula C16H23ClFN5O2S2 and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID129251791
Molecular FormulaC16H23ClFN5O2S2
Molecular Weight435.98 g/mol
Exact Mass435.10
IUPAC Name4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](N)CNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H23ClFN5O2S2/c1-11(19)10-20-4-2-3-5-21-14-9-13(18)15(8-12(14)17)27(24,25)23-16-22-6-7-26-16/h6-9,11,20-21H,2-5,10,19H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyJTSBMSCLSFVQBJ-NSHDSACASA-N
XLogP2.87
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162073504
4-[[(7S)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(7R)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159627078
4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251761
N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092240
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523842
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
5-chloro-2-fluoro-4-[4-[[(1R,4R,5R,7S)-5-methyl-2-azabicyclo[2.2.1]heptan-7-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 146572464
4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602271
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454906

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 129251791) is 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](N)CNCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JTSBMSCLSFVQBJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H23ClFN5O2S2/c1-11(19)10-20-4-2-3-5-21-14-9-13(18)15(8-12(14)17)27(24,25)23-16-22-6-7-26-16/h6-9,11,20-21H,2-5,10,19H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129251791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).